碳纳米管及相关一维体系热电性能的理论研究
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摘要
由于传统化石燃料的日益消耗和随之而来的全球变暖问题,开发清洁的可再生能源已迫在眉睫,其中热电材料能实现热能和电能的直接相互转换,引起了科学界的广泛关注。对常规热电材料而言,输运系数之间相互耦合使得热电指数ZT值难以大幅度提高。理论预测和实验研究都表明低维化和纳米化可以显著提高材料的热电性能,这是因为一方面量子限域效应提高了体系的功率因子,另一方面声子边界散射显著降低了体系的热导率。尽管如此,以Bi、Sb、Te、Co、 Pb、Ag等为基元的具有较高热电性能的材料在低维化方面还存在一些困难,主要是缺乏工艺简单、成本低廉的合成手段,因而并不适合大规模制备和应用。近年来,实验上已经成功合成了碳纳米管、碳纳米线等碳纳米材料。相比于传统材料,这些碳材料具有环境相容性好、碳源丰富而且便于批量生产等优点。本论文结合密度泛函理论、非平衡格林函数方法、以及非平衡分子动力学模拟,研究碳纳米管以及相关体系的电子、声子和热电输运性质,寻求它们作为环境友好型高性能热电材料的可能应用。
我们首先研究了直径仅为4A的三种超小碳纳米管(3,3)、(4,2)和(5,0)的热电性能。计算发现它们的电子透射系数都表现出明显的台阶状,反映出体系电子的弹道输运特征；在很宽的温度范围内,这些碳纳米管的功率因子可以被优化到较高的水平。在这三种超小碳纳米管中,半导体性的(4,2)具有相对较高的室温ZT值(1.6),主要归因于其较大的功率因子和非常小的电子热导。尽管这些碳纳米管自身的ZT值并不是很高,但是它们的热电性能可以通过表面修饰、形成管束、增加样品长度等多种途径得到大幅度提高,预示着超小直径碳纳米管可能是一类潜在的高性能热电材料。
接下来我们考察了一系列直径较大的碳纳米管(包括的锯齿形的(7,0)、(8,0)、(10,0)、(11,0)、(13,0)、(14,0)和手性型的(4,2)、(5,1)、(6,2)、(6,4)、(8,4)、(10,5))的热电性能,并讨论了它们随温度、直径、螺旋度的变化规律。如果对体系进行合适的p型或n型掺杂,这些碳纳米管也可以获得很高的ZT值,而且中等直径(7-8A)的碳管(比如(10,0)和(6,4))比其它直径的碳管具有较好的热电性能。通过同位素掺杂、等电子替换以及表面氢吸附等途径可以有效地降低体系的晶格热导,同时基本不影响电子输运,因而其ZT值可以优化到4.0左右。与超小直径(4A)碳管相比,(10,0)碳管在实验上更容易合成和纯化,其优异的热电性能有望在不久的将来首先获得应用。
我们还研究了直径为5A具有三种典型取向的碳纳米线[100]、[110]和[111]的室温热电性能。虽然它们都表现为金属性,但只要费米能级附近存在电子“零通道”,通过合适的掺杂它们就可以表现出较高的功率因子。计算表明,由于具有极低的热导和相对较高的功率因子,[100]和[111]取向的碳纳米线表现出比其它一维碳材料(比如碳纳米管)更好的热电性能。如果这些碳纳米线的表面碳原子被氢原子部分吸附,体系的电子热导和晶格热导会显著降低而基本不影响其功率因子,因而ZT值可以增加到10左右,这表明小直径碳纳米线是非常有应用前景的高性能热电材料。
碳纳米管具有自组织特性,实验观察表明,单个碳纳米管往往聚集成二维六角排列的阵列结构。为了更好地与相关实验对比,本文最后研究了(10,0)碳纳米管形成阵列结构的热电性能。计算表明,碳管阵列的电子透射系数不再像单根碳纳米管那样出现量子化台阶。在中温附近,通过合适的掺杂,碳管阵列的功率因子能优化到较高的水平,但仍然低于单个碳纳米管的功率因子。由于管间相互作用增强了声子散射,阵列结构的晶格热导从室温到中温范围比单个碳纳米管低20%左右。(10,0)碳管阵列在温度为800K时表现出最高的ZT值1.2。
As fossil fuels are being exhausted and the increasing challenges of global warming, it is urgently needed to develop clean and renewable sources of energy. Thermoelectric materials have attracted much attention from the science community because they can directly convert waste heat into electric power and vice versa. For conventional materials, the transport coefficients are coupled with each other, and it is usually difficult to greatly improve their ZT values. Both theoretical prediction and experimental studies indicate that low-dimensional materials or nanostructures could exhibit much higher thermoelectric performance on account of improved power factor caused by quantum confinement as well as decreased thermal conductivity caused by enhanced phonon boundary scattering. However, the experimental realization of such system remains a big challenging for the best thermoelectric materials which usually contain one ore more elements of Bi, Sb, Te, Co, Pb and Ag. Moreover, they are not suitable for large-scale fabrications and applications because of the complicated and expensive synthesis technique. Recently, it was reported that carbon nanotubes, carbon nanowires, and other one-dimensional carbon nanomaterials were successfully synthesized. Compared with the conventional materials, such carbon nanomaterials are environmentally friendly and easily to be mass produced. In this dissertation, we use a combination of density functional theory (DFT), nonequilibrium Green's function (NEGF) method, and nonequilibrium molecular dynamics (NEMD) simulations to investigate the electronic, phonon, and transport properties of carbon nanotubes and related one-dimensional structures, and try to explore their possible applications as eco-friendly and high-performance thermoelectric materials.
We first study the thermoelectric properties of three kinds of ultrasmall (4A) carbon nanotubes. It is found that the quantized transmission function displays a clear stepwise structure, which indicates ballistic transport of electrons in the carbon nanotubes. The power factor of these carbon nanotubes can be optimized to much higher values in a wide temperature range. Our calculations indicate that the semiconducting (4,2) tube exhibits higher room temperature ZT value (1.6) than (3,3) and (5,0) tubes because of the higher power factor and lower electronic thermal conductance. Although the ZT values of the pristine tube is not very high, the thermoelectric performance of these nanotubes can be greatly enhanced by hydrogen adsorption, formation of bundles, and increasing the tube length, which significantly reduce the electron and phonon induced thermal conductance. Our calculations suggest that ultra-small carbon nanotubes may be promising candidates for high-performance thermoelectric applications.
We then investigate the thermoelectric performance of a series of carbon nanotubes with larger diameters (including the zigzag (7,0),(8,0),(10,0),(11,0),(13,0),(14,0) and the chiral (4,2),(5,1),(6,2),(6,4),(8,4),(10,5)), and discuss how their ZT values change with temperature, tube diameter, and chirality. It is found that these tubes could have higher ZT values at appropriate doping level and operating temperature. The tubes with an intermediate diameter (7～8A)(e.g.,(10.0) and (6,4)) are found to exhibit higher ZT values than others. Moreover, the thermoelectric performance can be significantly enhanced by isotope impurities, isoelectronic substitution, and surface design, thus the ZT values can be optimized to about4.0. Compared with the ultra-small (4A) nanotubes, tube (10,0) can be more easily fabricated in and selected from the experiments, which make it is more favorable to be applied as high-performance thermoelectric materials in the near future.
We have also investigated the room temperature thermoelectric properties of three kinds of5A carbon nanowires with typical orientations:[100],[110], and [111]. Although these nanowires are metallic in the pristine form, those with zero transmission windows near the Fermi level can be optimized to exhibit higher power factor. Due to relatively high power factor and very low thermal conductance,[100] and [111] CNWs are found to exhibit better thermoelectric performance than other carbon nanomaterials such as carbon nanotubes. Moreover, the ZT of these systems can be further improved to value in excess of10by partial hydrogen passivation. which can reduce the thermal conductance by about50%but leave the power factor less affected. Our calculated results indicate that small diameter carbon nanowires could be very promising high-performance thermoelectric materials.
Carbon nanotubes are usually self-arranged into a two-dimensional hexagonal array structures during the synthesis process. To make a better comparison with related experimental works, we discuss the thermoelectric properties of an array of (10,0) carbon nanotubes. Our theoretical calculations indicate that the electronic transport coefficients of (10,0) array are no longer quantized. At intermediate temperature, the power factor of array (10,0) can be optimized to higher values via appropriate doping, but it is still much lower than that of free standing tube (10,0). On the other hand, it is found that the lattice thermal conductance of array (10,0) is about20%lower than that of the tube (10,0), which can be attributed to the enhanced phonon scattering by the tube-tube interactions. Overall, the (10,0) array can be doped to exhibit the highest ZT value of1.2at800K.
我们首先研究了直径仅为4A的三种超小碳纳米管(3,3)、(4,2)和(5,0)的热电性能。计算发现它们的电子透射系数都表现出明显的台阶状,反映出体系电子的弹道输运特征；在很宽的温度范围内,这些碳纳米管的功率因子可以被优化到较高的水平。在这三种超小碳纳米管中,半导体性的(4,2)具有相对较高的室温ZT值(1.6),主要归因于其较大的功率因子和非常小的电子热导。尽管这些碳纳米管自身的ZT值并不是很高,但是它们的热电性能可以通过表面修饰、形成管束、增加样品长度等多种途径得到大幅度提高,预示着超小直径碳纳米管可能是一类潜在的高性能热电材料。
接下来我们考察了一系列直径较大的碳纳米管(包括的锯齿形的(7,0)、(8,0)、(10,0)、(11,0)、(13,0)、(14,0)和手性型的(4,2)、(5,1)、(6,2)、(6,4)、(8,4)、(10,5))的热电性能,并讨论了它们随温度、直径、螺旋度的变化规律。如果对体系进行合适的p型或n型掺杂,这些碳纳米管也可以获得很高的ZT值,而且中等直径(7-8A)的碳管(比如(10,0)和(6,4))比其它直径的碳管具有较好的热电性能。通过同位素掺杂、等电子替换以及表面氢吸附等途径可以有效地降低体系的晶格热导,同时基本不影响电子输运,因而其ZT值可以优化到4.0左右。与超小直径(4A)碳管相比,(10,0)碳管在实验上更容易合成和纯化,其优异的热电性能有望在不久的将来首先获得应用。
我们还研究了直径为5A具有三种典型取向的碳纳米线[100]、[110]和[111]的室温热电性能。虽然它们都表现为金属性,但只要费米能级附近存在电子“零通道”,通过合适的掺杂它们就可以表现出较高的功率因子。计算表明,由于具有极低的热导和相对较高的功率因子,[100]和[111]取向的碳纳米线表现出比其它一维碳材料(比如碳纳米管)更好的热电性能。如果这些碳纳米线的表面碳原子被氢原子部分吸附,体系的电子热导和晶格热导会显著降低而基本不影响其功率因子,因而ZT值可以增加到10左右,这表明小直径碳纳米线是非常有应用前景的高性能热电材料。
碳纳米管具有自组织特性,实验观察表明,单个碳纳米管往往聚集成二维六角排列的阵列结构。为了更好地与相关实验对比,本文最后研究了(10,0)碳纳米管形成阵列结构的热电性能。计算表明,碳管阵列的电子透射系数不再像单根碳纳米管那样出现量子化台阶。在中温附近,通过合适的掺杂,碳管阵列的功率因子能优化到较高的水平,但仍然低于单个碳纳米管的功率因子。由于管间相互作用增强了声子散射,阵列结构的晶格热导从室温到中温范围比单个碳纳米管低20%左右。(10,0)碳管阵列在温度为800K时表现出最高的ZT值1.2。
As fossil fuels are being exhausted and the increasing challenges of global warming, it is urgently needed to develop clean and renewable sources of energy. Thermoelectric materials have attracted much attention from the science community because they can directly convert waste heat into electric power and vice versa. For conventional materials, the transport coefficients are coupled with each other, and it is usually difficult to greatly improve their ZT values. Both theoretical prediction and experimental studies indicate that low-dimensional materials or nanostructures could exhibit much higher thermoelectric performance on account of improved power factor caused by quantum confinement as well as decreased thermal conductivity caused by enhanced phonon boundary scattering. However, the experimental realization of such system remains a big challenging for the best thermoelectric materials which usually contain one ore more elements of Bi, Sb, Te, Co, Pb and Ag. Moreover, they are not suitable for large-scale fabrications and applications because of the complicated and expensive synthesis technique. Recently, it was reported that carbon nanotubes, carbon nanowires, and other one-dimensional carbon nanomaterials were successfully synthesized. Compared with the conventional materials, such carbon nanomaterials are environmentally friendly and easily to be mass produced. In this dissertation, we use a combination of density functional theory (DFT), nonequilibrium Green's function (NEGF) method, and nonequilibrium molecular dynamics (NEMD) simulations to investigate the electronic, phonon, and transport properties of carbon nanotubes and related one-dimensional structures, and try to explore their possible applications as eco-friendly and high-performance thermoelectric materials.
We first study the thermoelectric properties of three kinds of ultrasmall (4A) carbon nanotubes. It is found that the quantized transmission function displays a clear stepwise structure, which indicates ballistic transport of electrons in the carbon nanotubes. The power factor of these carbon nanotubes can be optimized to much higher values in a wide temperature range. Our calculations indicate that the semiconducting (4,2) tube exhibits higher room temperature ZT value (1.6) than (3,3) and (5,0) tubes because of the higher power factor and lower electronic thermal conductance. Although the ZT values of the pristine tube is not very high, the thermoelectric performance of these nanotubes can be greatly enhanced by hydrogen adsorption, formation of bundles, and increasing the tube length, which significantly reduce the electron and phonon induced thermal conductance. Our calculations suggest that ultra-small carbon nanotubes may be promising candidates for high-performance thermoelectric applications.
We then investigate the thermoelectric performance of a series of carbon nanotubes with larger diameters (including the zigzag (7,0),(8,0),(10,0),(11,0),(13,0),(14,0) and the chiral (4,2),(5,1),(6,2),(6,4),(8,4),(10,5)), and discuss how their ZT values change with temperature, tube diameter, and chirality. It is found that these tubes could have higher ZT values at appropriate doping level and operating temperature. The tubes with an intermediate diameter (7～8A)(e.g.,(10.0) and (6,4)) are found to exhibit higher ZT values than others. Moreover, the thermoelectric performance can be significantly enhanced by isotope impurities, isoelectronic substitution, and surface design, thus the ZT values can be optimized to about4.0. Compared with the ultra-small (4A) nanotubes, tube (10,0) can be more easily fabricated in and selected from the experiments, which make it is more favorable to be applied as high-performance thermoelectric materials in the near future.
We have also investigated the room temperature thermoelectric properties of three kinds of5A carbon nanowires with typical orientations:[100],[110], and [111]. Although these nanowires are metallic in the pristine form, those with zero transmission windows near the Fermi level can be optimized to exhibit higher power factor. Due to relatively high power factor and very low thermal conductance,[100] and [111] CNWs are found to exhibit better thermoelectric performance than other carbon nanomaterials such as carbon nanotubes. Moreover, the ZT of these systems can be further improved to value in excess of10by partial hydrogen passivation. which can reduce the thermal conductance by about50%but leave the power factor less affected. Our calculated results indicate that small diameter carbon nanowires could be very promising high-performance thermoelectric materials.
Carbon nanotubes are usually self-arranged into a two-dimensional hexagonal array structures during the synthesis process. To make a better comparison with related experimental works, we discuss the thermoelectric properties of an array of (10,0) carbon nanotubes. Our theoretical calculations indicate that the electronic transport coefficients of (10,0) array are no longer quantized. At intermediate temperature, the power factor of array (10,0) can be optimized to higher values via appropriate doping, but it is still much lower than that of free standing tube (10,0). On the other hand, it is found that the lattice thermal conductance of array (10,0) is about20%lower than that of the tube (10,0), which can be attributed to the enhanced phonon scattering by the tube-tube interactions. Overall, the (10,0) array can be doped to exhibit the highest ZT value of1.2at800K.
引文
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